CID 11237632

Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate

Structural Information

Molecular Formula
C26H50N4O6
SMILES
CC(C)(C)OC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChI
InChI=1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
InChIKey
NMHVTLJFPDOJOD-UHFFFAOYSA-N
Compound name
tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

410
Patents

514.37305 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.38033 222.7
[M+Na]+ 537.36227 221.4
[M-H]- 513.36577 216.0
[M+NH4]+ 532.40687 220.6
[M+K]+ 553.33621 221.6
[M+H-H2O]+ 497.37031 218.0
[M+HCOO]- 559.37125 222.6
[M+CH3COO]- 573.38690 235.4
[M+Na-2H]- 535.34772 219.1
[M]+ 514.37250 220.2
[M]- 514.37360 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.